3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid

C11H12BrNO4S — CID 114048053

IUPAC3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid
SMILESCc1cc(SC(C)CC(=O)O)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO4S/c1-6-3-10(18-7(2)4-11(14)15)8(12)5-9(6)13(16)17/h3,5,7H,4H2,1-2H3,(H,14,15)
InChIKeyYPQWWMLOTGVYBG-UHFFFAOYSA-N
MW334.19 g/mol
LogP3.62
Rot. Bonds5

About 3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid

3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid (PubChem CID 114048053) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is 3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid
PubChem CID114048053
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid
SMILESCc1cc(SC(C)CC(=O)O)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO4S/c1-6-3-10(18-7(2)4-11(14)15)8(12)5-9(6)13(16)17/h3,5,7H,4H2,1-2H3,(H,14,15)
InChIKeyYPQWWMLOTGVYBG-UHFFFAOYSA-N
XLogP3.62
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methyl-4-nitrophenyl)sulfanylbutanoic acid
CID 66114364
3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid
CID 66115704
3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid
CID 66114584
1-bromo-4-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134627833
(2-bromo-5-methyl-4-nitrophenyl)methanol
CID 119024875
2-(2-bromo-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid
CID 119015806
2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline
CID 114048091
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol
CID 103269521
4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol
CID 103269531
2-bromo-3-(2-bromo-4-methyl-5-nitrophenyl)propanamide
CID 104815612
2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 114281362

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid?
The IUPAC name of 3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid (CID 114048053) is 3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid?
The canonical SMILES for 3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid is Cc1cc(SC(C)CC(=O)O)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid?
The InChIKey is YPQWWMLOTGVYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c1-6-3-10(18-7(2)4-11(14)15)8(12)5-9(6)13(16)17/h3,5,7H,4H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid?
3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid has a molecular weight of 334.19 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 114048053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).